CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195745_p7 (2538475)

Formula C₂₆H₃₄ClN₆O₂

MW 498.05

InChIKey WIFZRCVAOWEYQE-QSBZRZGGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 2.6518

PSA 95.04

MR 148.49

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.57803

PM7_Total_Energy_ev -5621.5754

PM7_Electronic_Energy_ev -56100.21231

PM7_Dipole_Debye 21.50528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.248

PM7_LUMO_Energy_ev -3.618

PM7_COSMO_Area_square_ang 481.13

PM7_COSMO_Volue_cubic_ang 602.34

PM7_Electron_Affinity_ev 3.618

PM7_Ionization_Energy_ev 11.248

PM7_Energy_Gap_ev 7.63

PM7_Global_Hardness_ev 3.815

PM7_Global_Softness_ev 0.2621231979030144

PM7_Chemical_Potential_ev -7.433

PM7_Electronigativity_ev 7.433

PM7_Back_Donation_Energy_ev -0.95375

PM7_Electrophilicity_ev 7.241086369593709

OPENEYE_Name [(2~{S})-2-(4-chlorophenyl)-3-[(1~{S},5~{R})-3-[(5~{R})-5-methyl-7-oxo-6,8-dihydro-5~{H}-pyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxo-propyl]-isopropyl-ammonium

SMILES c1cc(ccc1C(C(=O)N2C3CCC2CN(C3)c4c5c(ncn4)NC(=O)CC5C)C[NH2+]C(C)C)Cl

Canonical_SMILES O=C1C[C@@H](C)c2c(N1)ncnc2N1C[C@@H]2CC[C@H](C1)N2C(=O)[C@@H](c1ccc(cc1)Cl)C[NH2+]C(C)C

InChI 1/C26H33ClN6O2/c1-15(2)28-11-21(17-4-6-18(27)7-5-17)26(35)33-19-8-9-20(33)13-32(12-19)25-23-16(3)10-22(34)31-24(23)29-14-30-25/h4-7,14-16,19-21,28H,8-13H2,1-3H3,(H,29,30,31,34)/p+1/fC26H34ClN6O2/h28,31H/q+1

InChI_3D 1S/C26H33ClN6O2/c1-15(2)28-11-21(17-4-6-18(27)7-5-17)26(35)33-19-8-9-20(33)13-32(12-19)25-23-16(3)10-22(34)31-24(23)29-14-30-25/h4-7,14-16,19-21,28H,8-13H2,1-3H3,(H,29,30,31,34)/p+1/t16-,19-,20+,21-/m1/s1

AuxInfo 1/1/N:22,23,21,1,2,3,4,14,15,13,24,16,17,5,26,18,7,8,19,20,25,11,6,9,10,12,35,32,27,28,29,30,31,33,34/E:(1,2)(4,5)(6,7)(8,9)(12,13)(19,20)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;s11;;s14;;;s6s13;s14s16;s15s17;s18;;;;s7s12s24;s22s23;d5s9;s5d10;s9s11;s10s16s17;s12s19s20;s24s26;d11;d12;s8;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;s29;s32;s32;/rC:-5.4042,4.2633,0;-3.8758,5.0843,0;-5.8799,5.1488,0;-4.3514,5.9698,0;-3.4748,-.0022,0;-1.739,1.0035,0;-4.4046,4.2355,0;-5.3559,6.0066,0;-1.7377,-.0022,0;-2.6069,1.5113,0;;-2.6955,3.167,0;-.0013,1.0057,0;-3.1059,5.716,0;-2.1003,5.7124,0;-3.4736,3.7601,0;-1.736,3.7625,0;-.8736,1.5102,0;-3.475,4.7657,0;-1.7374,4.7681,0;.2492,2.8525,0;-6.6926,2.1552,0;-5.7462,.3933,0;-4.4575,2.2206,0;-3.5765,2.6938,0;-6.2194,1.2742,0;-2.6069,-.5,0;-3.4748,1.0035,0;-.871,-.5011,0;-2.6069,3.2613,0;-2.6649,4.1665,0;-5.3384,1.7474,0;.866,-.5001,0;-1.8453,2.6407,0;-5.8291,6.8875,0;-5.6668,3.8378,0;-3.376,5.0682,0;-6.3797,5.1627,0;-4.087,6.3942,0;-3.9075,-.2528,0;.1697,1.4755,0;.4912,.9192,0;-3.5906,5.8388,0;-3.0432,6.2121,0;-2.1601,6.2088,0;-1.6151,5.8329,0;-3.644,3.29,0;-3.9661,3.8462,0;-1.2436,3.8496,0;-1.5652,3.2926,0;-1.1965,1.892,0;-3.9665,4.8574,0;-1.2459,4.8597,0;-.1343,3.1733,0;.6327,2.5317,0;.57,3.236,0;-7.1331,1.9186,0;-6.2521,2.3918,0;-6.9292,2.5957,0;-6.1867,.1567,0;-5.5096,-.0472,0;-5.3057,.6299,0;-4.2209,1.7801,0;-4.6941,2.6611,0;-3.3399,2.2533,0;-6.6599,1.0376,0;-.8711,-1.0011,0;-5.1018,1.3069,0;-5.575,2.1879,0;

Duplicates CHEMBL5195745_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195745_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195745_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195745_p7.sdf

Formula	C₂₆H₃₄ClN₆O₂
MW	498.05
InChIKey	WIFZRCVAOWEYQE-QSBZRZGGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	2.6518
PSA	95.04
MR	148.49
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.57803
PM7_Total_Energy_ev	-5621.5754
PM7_Electronic_Energy_ev	-56100.21231
PM7_Dipole_Debye	21.50528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.248
PM7_LUMO_Energy_ev	-3.618
PM7_COSMO_Area_square_ang	481.13
PM7_COSMO_Volue_cubic_ang	602.34
PM7_Electron_Affinity_ev	3.618
PM7_Ionization_Energy_ev	11.248
PM7_Energy_Gap_ev	7.63
PM7_Global_Hardness_ev	3.815
PM7_Global_Softness_ev	0.2621231979030144
PM7_Chemical_Potential_ev	-7.433
PM7_Electronigativity_ev	7.433
PM7_Back_Donation_Energy_ev	-0.95375
PM7_Electrophilicity_ev	7.241086369593709
OPENEYE_Name	[(2~{S})-2-(4-chlorophenyl)-3-[(1~{S},5~{R})-3-[(5~{R})-5-methyl-7-oxo-6,8-dihydro-5~{H}-pyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxo-propyl]-isopropyl-ammonium
SMILES	c1cc(ccc1C(C(=O)N2C3CCC2CN(C3)c4c5c(ncn4)NC(=O)CC5C)C[NH2+]C(C)C)Cl
Canonical_SMILES	O=C1C[C@@H](C)c2c(N1)ncnc2N1C[C@@H]2CC[C@H](C1)N2C(=O)[C@@H](c1ccc(cc1)Cl)C[NH2+]C(C)C
InChI	1/C26H33ClN6O2/c1-15(2)28-11-21(17-4-6-18(27)7-5-17)26(35)33-19-8-9-20(33)13-32(12-19)25-23-16(3)10-22(34)31-24(23)29-14-30-25/h4-7,14-16,19-21,28H,8-13H2,1-3H3,(H,29,30,31,34)/p+1/fC26H34ClN6O2/h28,31H/q+1
InChI_3D	1S/C26H33ClN6O2/c1-15(2)28-11-21(17-4-6-18(27)7-5-17)26(35)33-19-8-9-20(33)13-32(12-19)25-23-16(3)10-22(34)31-24(23)29-14-30-25/h4-7,14-16,19-21,28H,8-13H2,1-3H3,(H,29,30,31,34)/p+1/t16-,19-,20+,21-/m1/s1
AuxInfo	1/1/N:22,23,21,1,2,3,4,14,15,13,24,16,17,5,26,18,7,8,19,20,25,11,6,9,10,12,35,32,27,28,29,30,31,33,34/E:(1,2)(4,5)(6,7)(8,9)(12,13)(19,20)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d6;s6;;;s11;;s14;;;s6s13;s14s16;s15s17;s18;;;;s7s12s24;s22s23;d5s9;s5d10;s9s11;s10s16s17;s12s19s20;s24s26;d11;d12;s8;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;s29;s32;s32;/rC:-5.4042,4.2633,0;-3.8758,5.0843,0;-5.8799,5.1488,0;-4.3514,5.9698,0;-3.4748,-.0022,0;-1.739,1.0035,0;-4.4046,4.2355,0;-5.3559,6.0066,0;-1.7377,-.0022,0;-2.6069,1.5113,0;;-2.6955,3.167,0;-.0013,1.0057,0;-3.1059,5.716,0;-2.1003,5.7124,0;-3.4736,3.7601,0;-1.736,3.7625,0;-.8736,1.5102,0;-3.475,4.7657,0;-1.7374,4.7681,0;.2492,2.8525,0;-6.6926,2.1552,0;-5.7462,.3933,0;-4.4575,2.2206,0;-3.5765,2.6938,0;-6.2194,1.2742,0;-2.6069,-.5,0;-3.4748,1.0035,0;-.871,-.5011,0;-2.6069,3.2613,0;-2.6649,4.1665,0;-5.3384,1.7474,0;.866,-.5001,0;-1.8453,2.6407,0;-5.8291,6.8875,0;-5.6668,3.8378,0;-3.376,5.0682,0;-6.3797,5.1627,0;-4.087,6.3942,0;-3.9075,-.2528,0;.1697,1.4755,0;.4912,.9192,0;-3.5906,5.8388,0;-3.0432,6.2121,0;-2.1601,6.2088,0;-1.6151,5.8329,0;-3.644,3.29,0;-3.9661,3.8462,0;-1.2436,3.8496,0;-1.5652,3.2926,0;-1.1965,1.892,0;-3.9665,4.8574,0;-1.2459,4.8597,0;-.1343,3.1733,0;.6327,2.5317,0;.57,3.236,0;-7.1331,1.9186,0;-6.2521,2.3918,0;-6.9292,2.5957,0;-6.1867,.1567,0;-5.5096,-.0472,0;-5.3057,.6299,0;-4.2209,1.7801,0;-4.6941,2.6611,0;-3.3399,2.2533,0;-6.6599,1.0376,0;-.8711,-1.0011,0;-5.1018,1.3069,0;-5.575,2.1879,0;
Duplicates	CHEMBL5195745_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195745_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195745_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195745_p7.sdf